[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium

C16H29N4O4S+ — CID 9311645

IUPAC[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
SMILESCC(C)NS(=O)(=O)c1ccc(NCC(C)(C)C[NH+](C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H28N4O4S/c1-12(2)18-25(23,24)13-7-8-14(15(9-13)20(21)22)17-10-16(3,4)11-19(5)6/h7-9,12,17-18H,10-11H2,1-6H3/p+1
InChIKeySHZBIJLDGHMACP-UHFFFAOYSA-O
MW373.50 g/mol
LogP0.86
Rot. Bonds9

About [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium

[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium (PubChem CID 9311645) has the molecular formula C16H29N4O4S+ and a molecular weight of 373.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
PubChem CID9311645
Molecular FormulaC16H29N4O4S+
Molecular Weight373.50 g/mol
Exact Mass373.19
IUPAC Name[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium
SMILESCC(C)NS(=O)(=O)c1ccc(NCC(C)(C)C[NH+](C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H28N4O4S/c1-12(2)18-25(23,24)13-7-8-14(15(9-13)20(21)22)17-10-16(3,4)11-19(5)6/h7-9,12,17-18H,10-11H2,1-6H3/p+1
InChIKeySHZBIJLDGHMACP-UHFFFAOYSA-O
XLogP0.86
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]acetamide
CID 51954642
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium (CID 9311645) is [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium is CC(C)NS(=O)(=O)c1ccc(NCC(C)(C)C[NH+](C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium?
The InChIKey is SHZBIJLDGHMACP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28N4O4S/c1-12(2)18-25(23,24)13-7-8-14(15(9-13)20(21)22)17-10-16(3,4)11-19(5)6/h7-9,12,17-18H,10-11H2,1-6H3/p+1.
What are the key properties of [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium?
[2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium has a molecular weight of 373.50 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]propyl]-dimethylazanium is sourced from PubChem (CID 9311645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).